29Si NMR chemical shifts of silane derivatives

被引：38

作者：

Corminboeuf, C ^{[1
]}

Heine, T ^{[1
]}

Weber, J ^{[1
]}

机构：

[1] Univ Geneva, Dept Chem Phys, CH-1211 Geneva, Switzerland

来源：

CHEMICAL PHYSICS LETTERS | 2002年 / 357卷 / 1-2期

关键词：

D O I：

10.1016/S0009-2614(02)00372-X

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Geometries and Si-29 NMR chemical shifts are calculated for silanes SinH2n+2, n = 1,...,5, methylsilanes SiHnMe4-n methoxysilanes SiHn(OMe)(4-n). and methylmethoxysilanes SiMen(OMe)(4-n), n = 0,...,4. Geometries and Si-29 NMR chemical shifts are in satisfying agreement with experiment within LCGTO-DFT at the DZVP/LDA level for geometries and IGLO-III/GGA (GGA = PW9.1PBE) level for shielding constants, which is an improvement to B88PW86. P86PW86 and B3LYP results. If an auxiliary basis is applied to express the Coulomb potential. g-functions have to be included to reproduce SiOSi angles and Si-29 NMR chemical shifts correctly, (C) 2002 Published by Elsevier Science B.V.

引用

页码：1 / 7

页数：7

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